MMsINC Database Search


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MMsINC code: MMs03077088

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1c(N)c2nc(ccc2nc1N)CN(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H18N6/c1-25(16-8-4-6-12-5-2-3-7-14(12)16)11-13-9-10-15-17(22-13)18(20)24-19(21)23-15/h2-10H,11H2,1H3,(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.764 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.92595	SlogP: 3.2452	Reactive groups: 0

Topological Properties
Globularity: 0.0474537	Sterimol/B1: 2.34408	Sterimol/B2: 2.84409	Sterimol/B3: 4.61939
Sterimol/B4: 7.00948	Sterimol/L: 16.6886

Surface and Volume Properties
Accessible surface: 577.239	Positive charged surface: 389.239	Negative charged surface: 179.489	Volume: 317.875
Hydrophobic surface: 375.76	Hydrophilic surface: 201.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.